Gaussian 09 GINC-KIMIK2124 CBGUSER 000044719 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.60829999999987 0 1 AuxInfo=1/0/N:16,17,18,8,10,6,12,14,7,11,5,15,13,9,1,4,2,3/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38ClOONCCC3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s4s5;s8;s7s10;s7;s3s11;s12;s1s13s14;s4;s4;s3;s5;s6;s6;s8;s8;s9;s10;s10;s12;s14;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15829.inp" -scrdir="/scratch/" chk=000044719.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 16 16 16 17 17 17 18 18 18 15 9 29 13 18 9 16 17 6 7 9 19 8 20 21 11 12 10 22 23 24 11 25 26 13 14 27 15 15 28 30 31 32 33 34 35 36 37 38 1.7248 1.4324 0.9717 1.3675 1.4239 1.4743 1.4658 1.4676 1.5397 1.5236 1.5349 1.0986 1.5207 1.0952 1.0972 1.4108 1.4064 1.5234 1.0973 1.0958 1.0958 1.5083 1.0963 1.0965 1.4053 1.3959 1.0863 1.3924 1.3893 1.0872 1.0966 1.0935 1.0961 1.0962 1.0952 1.0962 1.0938 1.0941 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 13 9 9 16 6 6 6 7 7 9 5 5 5 8 8 20 5 5 11 6 6 6 10 10 22 2 2 2 4 4 5 8 8 8 11 11 25 7 7 10 7 7 14 3 3 11 12 12 15 1 1 13 4 4 4 30 30 31 4 4 4 33 33 34 3 3 3 36 36 37 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 18 16 17 17 7 9 19 9 19 19 8 20 21 20 21 21 11 12 12 10 22 23 22 23 23 4 5 24 5 24 24 11 25 26 25 26 26 10 13 13 14 27 27 11 15 15 15 28 28 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.2322 116.8603 112.3435 110.5486 109.1048 112.7401 108.3324 107.6213 113.6463 104.6919 109.5804 111.0541 111.3329 111.5571 107.9409 108.0975 106.6608 121.2134 120.3436 118.3373 109.8004 109.8022 110.2182 110.2697 109.6143 107.0989 112.0136 105.7832 106.5707 113.0514 108.8261 110.3872 112.811 107.8835 108.9619 110.6248 108.5146 107.9227 121.9338 119.8471 118.1895 121.2093 120.9938 117.793 119.625 119.6029 120.7702 120.0391 119.0264 120.9342 121.291 118.9775 119.7309 110.4104 112.3798 111.9367 105.3649 107.978 108.4692 112.1129 111.2999 110.5303 108.4304 108.2342 105.9923 111.4181 110.7547 108.1566 109.6065 108.4184 108.3967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 29 29 29 18 18 13 13 13 16 16 16 17 17 17 9 9 9 17 17 17 9 9 9 16 16 16 7 7 7 9 9 9 19 19 19 6 6 9 9 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 12 12 5 5 11 11 6 6 6 22 22 22 23 23 23 8 8 25 25 26 26 7 7 10 10 7 7 27 27 3 3 11 11 12 12 28 28 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 13 13 18 18 18 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 5 24 11 15 36 37 38 2 5 24 2 5 24 30 31 32 30 31 32 33 34 35 33 34 35 8 20 21 8 20 21 8 20 21 11 12 11 12 11 12 2 4 24 2 4 24 2 4 24 10 22 23 10 22 23 10 22 23 10 13 10 13 14 27 14 27 11 25 26 11 25 26 11 25 26 7 13 7 13 7 13 3 15 3 15 15 28 15 28 1 14 1 14 1 13 1 13 35.0417 -88.5432 153.9532 -90.0011 90.5114 56.0134 -66.2706 175.0794 -179.4105 -60.0115 63.018 58.4501 177.8492 -59.1213 -176.9764 65.7036 -56.652 -54.0214 -171.3414 66.303 60.6783 -60.969 -178.4703 -63.3424 175.0102 57.5089 -45.3668 -165.6775 75.2949 -172.0239 67.6654 -51.3622 69.5729 -50.7378 -169.7655 15.2441 -168.557 139.011 -44.79 -101.4501 74.7489 72.0161 -50.9123 -173.072 -54.1143 -177.0427 60.7976 -170.8325 66.2391 -55.9206 63.5721 -57.8263 -175.5772 -174.1267 64.475 -53.276 -59.1118 179.4899 61.7389 -2.6422 179.3728 -178.9154 3.0996 -178.8061 0.4609 -2.4994 176.7677 -49.6942 -172.1907 70.8874 71.4233 -51.0733 -167.9952 -170.9086 66.5949 -50.3271 20.0745 -161.9084 141.0218 -40.9611 -100.7625 77.2546 178.6437 -1.8748 0.5839 -179.9347 0.6089 -179.5668 -178.6809 1.1434 -0.2953 179.4206 -179.7769 -0.0609 -179.5771 0.7004 0.6021 -179.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10464 LenP2D= 33754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00395 0.00535 0.00736 0.00848 0.01001 0.01086 0.01245 0.01324 0.01346 0.01582 0.01765 0.02071 0.02102 0.02156 0.02185 0.02188 0.02238 0.02308 0.02899 0.03032 0.03943 0.04435 0.04763 0.04970 0.05173 0.05464 0.05944 0.06049 0.06306 0.06987 0.07224 0.07485 0.07555 0.07698 0.07881 0.08269 0.08798 0.09261 0.09959 0.10189 0.10719 0.12006 0.14507 0.15738 0.15890 0.15947 0.15969 0.16000 0.16001 0.16006 0.16011 0.16039 0.16148 0.16372 0.16618 0.17783 0.18555 0.18843 0.19568 0.20574 0.22644 0.23055 0.23373 0.24653 0.24819 0.24967 0.25139 0.26881 0.27693 0.28933 0.29504 0.30263 0.30914 0.31429 0.31549 0.33919 0.33966 0.33991 0.34056 0.34075 0.34086 0.34105 0.34112 0.34135 0.34171 0.34301 0.34322 0.34359 0.34381 0.34426 0.34535 0.34733 0.35165 0.35286 0.36416 0.37185 0.39443 0.40123 0.41064 0.41979 0.42685 0.44278 0.45991 0.47079 0.48803 0.50812 0.53355 RFO step: Lambda=-2.34634798D-07. 1 2 3 0.00216467 0.00000293 0.00000000 0.00000244 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.44744 2.77488 1.87729 2.66852 2.79252 2.80223 2.79688 2.80814 2.92791 2.91028 2.95719 2.09756 2.91034 2.08707 2.09663 2.68942 2.68133 2.91217 2.09454 2.09048 2.10374 2.87909 2.08587 2.09874 2.69289 2.66133 2.06991 2.66731 2.65615 2.06666 2.08690 2.08220 2.11270 2.11206 2.08001 2.08686 2.09300 2.08905 2.07963 1.85946 2.00820 2.03261 1.94525 1.93268 1.97570 1.93838 1.89010 1.93822 1.85010 1.86511 1.95253 1.91487 1.91278 1.94467 1.87809 1.85797 2.12543 2.08493 2.07208 1.91121 1.92264 1.92396 1.91682 1.91841 1.87050 1.88744 1.94495 1.78526 1.97228 1.94954 1.91569 1.94258 1.94900 1.90076 1.90107 1.91636 1.85184 2.12705 2.08794 2.06707 2.12728 2.09538 2.06048 2.07021 2.11649 2.09421 2.07287 2.11305 2.09726 2.09256 2.07875 2.11143 1.89210 1.94414 1.97945 1.87421 1.87720 1.89277 1.96452 1.90905 1.91013 1.88776 1.88998 1.90135 1.93179 1.93719 1.83977 1.91663 1.92060 1.91664 0.88153 -1.29632 2.94115 -1.78868 1.42546 1.05588 -1.07702 3.13196 -2.97255 -0.81106 1.35929 1.07045 -3.05125 -0.88090 -3.13091 1.09382 -1.04739 -0.88463 -2.94309 1.19889 1.29496 -0.80396 -2.88575 -0.99755 -3.09648 1.10492 -0.67197 -2.83944 1.40962 -2.86620 1.24951 -0.78462 1.37413 -0.79334 -2.82747 0.10141 -3.08232 2.29573 -0.88801 -1.96801 1.13145 1.08139 -1.04814 3.04632 -1.13357 3.02008 0.83135 3.13947 1.00993 -1.17879 1.10759 -1.00227 -3.06294 -3.02489 1.14844 -0.91223 -0.99434 -3.10420 1.11832 0.04654 3.13658 -3.05322 0.03682 -3.12565 0.00559 -0.02491 3.10633 -0.93272 -3.06151 1.18239 1.18066 -0.94813 -2.98742 -3.04874 1.10567 -0.93363 0.37695 -2.71369 2.53328 -0.55736 -1.72902 1.46353 -3.09338 -0.02339 -0.00158 3.06842 -0.00127 3.13604 -3.13271 0.00460 -0.04460 3.06483 -3.11266 -0.00323 3.12522 0.01554 -0.01213 -3.12181 -0.00006 0.00007 -0.00007 -0.00001 0.00010 -0.00006 -0.00009 -0.00003 0.00004 -0.00002 -0.00007 0.00001 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00011 0.00003 -0.00003 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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-0.00031 0.00005 0.00001 -0.00007 0.00007 -0.00009 0.00016 -0.00006 0.00008 0.00011 0.00009 -0.00014 -0.00005 -0.00010 0.00000 0.00008 0.00002 0.00005 0.00000 -0.00016 0.00001 -0.00016 -0.00005 0.00010 0.00005 0.00004 -0.00183 -0.00189 -0.00164 0.00160 0.00155 -0.00011 -0.00014 -0.00007 0.00092 0.00090 0.00100 0.00014 0.00012 0.00022 -0.00046 -0.00040 -0.00042 0.00024 0.00030 0.00028 0.00074 0.00061 0.00075 0.00000 -0.00013 0.00001 0.00131 0.00146 0.00136 0.00147 0.00162 0.00152 0.00139 0.00154 0.00143 -0.00124 -0.00109 -0.00113 -0.00098 -0.00127 -0.00112 -0.00024 -0.00023 -0.00052 -0.00033 -0.00032 -0.00061 -0.00020 -0.00018 -0.00048 -0.00037 -0.00033 -0.00035 -0.00042 -0.00038 -0.00040 -0.00049 -0.00046 -0.00048 0.00020 -0.00015 0.00005 -0.00030 0.00002 -0.00006 0.00017 0.00009 -0.00075 -0.00075 -0.00082 -0.00076 -0.00075 -0.00082 -0.00068 -0.00067 -0.00074 0.00078 0.00113 0.00072 0.00107 0.00097 0.00132 0.00026 0.00029 -0.00009 -0.00005 -0.00002 0.00002 0.00005 0.00010 -0.00050 -0.00010 -0.00056 -0.00015 0.00041 0.00002 0.00037 -0.00003 0.00006 0.00030 -0.00013 0.00005 0.00034 -0.00009 -0.00007 0.00008 0.00017 -0.00012 -0.00032 0.00000 0.00015 0.00001 -0.00009 0.00001 -0.00007 0.00008 -0.00002 -0.00002 -0.00004 -0.00010 -0.00002 -0.00002 -0.00005 0.00012 0.00004 -0.00007 -0.00004 -0.00004 0.00001 0.00004 -0.00016 -0.00010 0.00002 -0.00002 -0.00007 -0.00002 0.00000 -0.00008 -0.00083 0.00065 -0.00024 0.00033 0.00018 0.00026 -0.00016 -0.00026 0.00001 -0.00006 0.00013 0.00005 0.00017 -0.00023 -0.00016 0.00003 0.00024 -0.00035 0.00011 -0.00009 0.00013 -0.00008 -0.00007 0.00011 0.00001 -0.00012 0.00005 -0.00037 0.00031 0.00016 -0.00009 -0.00027 0.00006 -0.00020 0.00016 -0.00001 0.00028 -0.00028 -0.00009 0.00036 0.00000 -0.00010 0.00010 0.00046 -0.00044 -0.00001 -0.00016 -0.00005 0.00021 -0.00013 -0.00002 0.00016 -0.00014 -0.00009 0.00022 -0.00019 0.00007 0.00011 -0.00004 -0.00009 0.00007 0.00021 0.00003 -0.00019 -0.00001 -0.00033 0.00003 0.00025 0.00003 0.00003 -0.00248 -0.00282 -0.00254 0.00375 0.00345 -0.00041 -0.00049 -0.00037 0.00209 0.00228 0.00252 0.00126 0.00145 0.00170 -0.00025 0.00012 -0.00013 0.00029 0.00066 0.00042 -0.00065 -0.00083 -0.00059 -0.00162 -0.00180 -0.00156 0.00202 0.00218 0.00201 0.00201 0.00218 0.00201 0.00204 0.00220 0.00203 -0.00187 -0.00170 -0.00158 -0.00142 -0.00178 -0.00161 -0.00102 -0.00113 -0.00149 -0.00126 -0.00137 -0.00174 -0.00111 -0.00122 -0.00158 -0.00046 -0.00039 -0.00043 -0.00046 -0.00039 -0.00043 -0.00064 -0.00057 -0.00061 0.00003 -0.00015 -0.00012 -0.00030 -0.00004 -0.00030 0.00012 -0.00014 -0.00142 -0.00148 -0.00174 -0.00137 -0.00142 -0.00168 -0.00133 -0.00139 -0.00165 0.00161 0.00179 0.00161 0.00180 0.00204 0.00223 0.00008 0.00036 -0.00011 0.00017 0.00000 0.00003 0.00026 0.00029 -0.00048 0.00009 -0.00081 -0.00023 0.00062 0.00005 0.00059 0.00002 3.44750 2.77518 1.87716 2.66857 2.79286 2.80214 2.79681 2.80823 2.92808 2.91015 2.95687 2.09756 2.91050 2.08708 2.09654 2.68943 2.68126 2.91226 2.09453 2.09047 2.10370 2.87899 2.08584 2.09872 2.69285 2.66145 2.06995 2.66724 2.65611 2.06663 2.08691 2.08224 2.11253 2.11196 2.08002 2.08684 2.09293 2.08903 2.07963 1.85939 2.00737 2.03327 1.94501 1.93301 1.97588 1.93864 1.88994 1.93796 1.85012 1.86505 1.95266 1.91493 1.91294 1.94444 1.87793 1.85801 2.12567 2.08458 2.07219 1.91112 1.92277 1.92387 1.91675 1.91853 1.87051 1.88732 1.94500 1.78488 1.97259 1.94969 1.91561 1.94230 1.94906 1.90056 1.90123 1.91635 1.85212 2.12677 2.08785 2.06743 2.12728 2.09528 2.06058 2.07067 2.11605 2.09420 2.07270 2.11300 2.09748 2.09244 2.07873 2.11160 1.89196 1.94406 1.97967 1.87401 1.87727 1.89289 1.96448 1.90897 1.91020 1.88797 1.89001 1.90116 1.93178 1.93686 1.83980 1.91688 1.92062 1.91667 0.87905 -1.29914 2.93861 -1.78492 1.42892 1.05547 -1.07751 3.13159 -2.97046 -0.80878 1.36181 1.07171 -3.04980 -0.87920 -3.13116 1.09394 -1.04751 -0.88434 -2.94243 1.19931 1.29432 -0.80479 -2.88634 -0.99917 -3.09828 1.10336 -0.66995 -2.83726 1.41162 -2.86419 1.25168 -0.78261 1.37617 -0.79114 -2.82544 0.09954 -3.08402 2.29414 -0.88942 -1.96978 1.12984 1.08037 -1.04926 3.04483 -1.13483 3.01871 0.82962 3.13836 1.00872 -1.18038 1.10713 -1.00266 -3.06337 -3.02534 1.14805 -0.91266 -0.99498 -3.10477 1.11771 0.04657 3.13643 -3.05334 0.03652 -3.12570 0.00529 -0.02479 3.10619 -0.93415 -3.06298 1.18065 1.17929 -0.94955 -2.98910 -3.05007 1.10428 -0.93527 0.37855 -2.71189 2.53489 -0.55555 -1.72698 1.46576 -3.09330 -0.02303 -0.00168 3.06859 -0.00126 3.13608 -3.13245 0.00489 -0.04508 3.06492 -3.11346 -0.00346 3.12584 0.01559 -0.01154 -3.12179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000022 0.008671 0.002165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.776745e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 16 16 16 17 17 17 18 18 18 15 9 29 13 18 9 16 17 6 7 9 19 8 20 21 11 12 10 22 23 24 11 25 26 13 14 27 15 15 28 30 31 32 33 34 35 36 37 38 1.8243 1.4684 0.9934 1.4121 1.4777 1.4829 1.48 1.486 1.5494 1.5401 1.5649 1.11 1.5401 1.1044 1.1095 1.4232 1.4189 1.5411 1.1084 1.1062 1.1132 1.5235 1.1038 1.1106 1.425 1.4083 1.0953 1.4115 1.4056 1.0936 1.1043 1.1019 1.118 1.1177 1.1007 1.1043 1.1076 1.1055 1.1005 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 13 9 9 16 6 6 6 7 7 9 5 5 5 8 8 20 5 5 11 6 6 6 10 10 22 2 2 2 4 4 5 8 8 8 11 11 25 7 7 10 7 7 14 3 3 11 12 12 15 1 1 13 4 4 4 30 30 31 4 4 4 33 33 34 3 3 3 36 36 37 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 29 18 16 17 17 7 9 19 9 19 19 8 20 21 20 21 21 11 12 12 10 22 23 22 23 23 4 5 24 5 24 24 11 25 26 25 26 26 10 13 13 14 27 27 11 15 15 15 28 28 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 106.5395 115.0613 116.4603 111.4545 110.7344 113.1991 111.0608 108.295 111.052 106.0031 106.8631 111.8715 109.7142 109.594 111.4214 107.6066 106.4541 121.7781 119.4575 118.7214 109.5045 110.1592 110.2346 109.8258 109.9171 107.1717 108.1421 111.4373 102.2877 113.0036 111.7001 109.7611 111.3015 111.6694 108.9056 108.9234 109.7991 106.1025 121.8712 119.6304 118.4345 121.8843 120.0564 118.0567 118.6142 121.2659 119.9893 118.7665 121.0687 120.1644 119.8951 119.1035 120.9762 108.4092 111.3911 113.4143 107.3841 107.5554 108.4479 112.5587 109.3807 109.4426 108.1609 108.288 108.9392 110.6835 110.9931 105.4112 109.815 110.0421 109.8155 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 29 29 29 18 18 13 13 13 16 16 16 17 17 17 9 9 9 17 17 17 9 9 9 16 16 16 7 7 7 9 9 9 19 19 19 6 6 9 9 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 12 12 5 5 11 11 6 6 6 22 22 22 23 23 23 8 8 25 25 26 26 7 7 10 10 7 7 27 27 3 3 11 11 12 12 28 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 13 13 18 18 18 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 5 24 11 15 36 37 38 2 5 24 2 5 24 30 31 32 30 31 32 33 34 35 33 34 35 8 20 21 8 20 21 8 20 21 11 12 11 12 11 12 2 4 24 2 4 24 2 4 24 10 22 23 10 22 23 10 22 23 10 13 10 13 14 27 14 27 11 25 26 11 25 26 11 25 26 7 13 7 13 7 13 3 15 3 15 15 28 15 28 1 14 1 14 1 13 1 50.5079 -74.2739 168.5152 -102.4836 81.6731 60.4975 -61.7088 179.4481 -170.3147 -46.4704 77.8814 61.3322 -174.8235 -50.4717 -179.3877 62.6712 -60.0109 -50.6857 -168.6268 68.6911 74.1958 -46.0637 -165.3414 -57.1556 -177.4151 63.3072 -38.501 -162.688 80.7651 -164.2214 71.5916 -44.9553 78.7319 -45.4551 -162.002 5.8103 -176.6042 131.5354 -50.8791 -112.7584 64.8271 61.9593 -60.0539 174.5414 -64.9489 173.0378 47.6331 179.8781 57.8649 -67.5398 63.46 -57.4257 -175.4934 -173.3133 65.801 -52.2668 -56.9717 -177.8574 64.0748 2.6664 179.7126 -174.9364 2.1099 -179.0867 0.3201 -1.4271 177.9796 -53.4411 -175.4114 67.7458 67.6466 -54.3237 -171.1665 -174.6797 63.35 -53.4928 21.5975 -155.4828 145.1462 -31.9341 -99.0656 83.8541 -177.2378 -1.34 -0.0903 175.8075 -0.0726 179.682 -179.4908 0.2638 -2.5554 175.6019 -178.3422 -0.185 179.062 0.8904 -0.6949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.710558 4.219881 4.239981 6.073815 3.329414 5.501343 4.156193 9.707151 10.029662 1.100494 7.439870 7.660332 6.462496 6.139239 6.052902 7.974425 3.699799 4.040001 7.158772 6.268216 7.410235 10.681328 9.245532 10.000320 10.477733 9.699053 10.889165 1.809207 1.804989 0.000000 0.7229675 0.1996881 0.1747145 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10410 LenP2D= 33436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.60D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1209.26156956477 -1209.34352977940 -0.081960214630 -1209.57904210597 -0.235512326569 -1209.58984414720 -0.010802041225 -1209.61622898727 -0.026384840071 -1209.61718640464 -0.000957417377 -1209.61723315865 -0.000046754006 -1209.61724147967 -0.000008321018 -1209.61728180209 -0.000040322422 -1209.61728193769 -0.000000135602 -1209.61728205863 -0.000000120936 -1209.61728232973 -0.000000271106 -1209.61728234179 -0.000000012058 -1209.61728234221 -0.000000000412 -1209.61728234221 -0.000000000007 -1209.61728234222 -0.000000000009 -1209.61728234 16 1.205765990816e+03 -5.875162603587e+03 1.942582485925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58724068e+00 5.57134441e-01 -1.58703285e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042179088 -0.013550615 -0.003070148 -0.002329587 -0.021098156 -0.015341481 0.019318834 0.019750823 0.023021910 -0.000406486 0.006177154 -0.005388489 -0.003730261 0.012978288 0.006835321 -0.000300036 0.006964012 0.008069378 -0.004112053 -0.000518711 0.001136671 0.000713039 -0.000499526 -0.002577077 0.007633478 0.003483802 0.011877424 0.001156071 0.004405580 0.007017509 -0.007107351 0.003612816 -0.002097096 -0.002609013 -0.001187869 0.000977145 -0.010301326 -0.006885168 -0.001504213 -0.008160582 -0.011815498 0.004023315 -0.024788368 0.001501814 0.002343186 -0.002001482 0.010060180 0.003749375 -0.005558184 0.003913149 -0.010900253 0.007257036 0.004292095 -0.016428975 -0.004844697 0.000296735 0.007899340 -0.007793002 -0.003254154 -0.000081007 0.000249859 -0.001980342 -0.006960589 0.000518014 -0.000493114 0.007154186 -0.000794104 0.006887018 -0.001112680 0.003130780 -0.014009762 0.000712217 0.008898016 0.000206084 -0.001578412 0.001556040 0.004910656 -0.007386986 -0.005388089 -0.002961056 -0.000725896 0.003457682 -0.004540635 0.000230370 -0.004058121 0.015156028 -0.010123773 -0.005182806 -0.000046110 -0.002973299 0.006031462 0.003143462 0.002031496 -0.000054762 -0.011702056 0.008034619 -0.001130858 -0.013376576 0.002961724 0.003922300 -0.002018670 -0.003571609 -0.004293393 0.003280365 0.003105624 -0.007354522 0.002447312 -0.006355244 0.002544694 -0.007110165 -0.005782127 0.003732691 0.003580808 0.002778545 0.042179088 0.008504076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1209.63690123048 -1209.63695899125 -0.000057760764 -1209.63695655191 0.000002439333 -1209.63696008639 -0.000003534477 -1209.63729891528 -0.000338828890 -1209.63729928477 -0.000000369493 -1209.63729915676 0.000000128014 -1209.63729935981 -0.000000203048 -1209.63729936632 -0.000000006507 -1209.63729936655 -0.000000000231 -1209.63729936657 -0.000000000020 -1209.63729936657 -0.000000000009 -1209.63729937 12 1.204582092575e+03 -5.822171245841e+03 1.916801207483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698149 -18.776068 -18.756263 -14.001308 -9.977522 -9.962090 -9.958526 -9.940569 -9.921081 -9.917493 -9.917184 -9.915178 -9.913219 -9.910691 -9.906614 -9.897682 -9.896892 -9.896422 -9.177041 -7.002830 -6.989189 -6.988630 -0.953074 -0.935389 -0.833302 -0.801842 -0.772126 -0.731565 -0.707154 -0.671878 -0.660678 -0.641663 -0.624097 -0.618101 -0.572193 -0.559279 -0.538104 -0.523363 -0.494523 -0.468162 -0.449340 -0.442240 -0.434184 -0.427488 -0.416947 -0.407811 -0.402956 -0.396090 -0.387697 -0.382669 -0.374735 -0.368845 -0.352379 -0.350245 -0.348829 -0.344810 -0.336177 -0.330611 -0.327377 -0.323182 -0.300309 -0.292414 -0.289675 -0.277067 -0.275312 -0.271971 -0.260908 -0.225423 -0.225011 -0.211462 -0.205006 -0.176710 -0.040221 -0.037075 -0.013252 0.045191 0.049594 0.073162 0.077458 0.088545 0.092181 0.098549 0.105397 0.109510 0.113963 0.120154 0.131621 0.138502 0.142885 0.145310 0.150931 0.158467 0.164068 0.166845 0.171498 0.175460 0.176543 0.178197 0.185532 0.186793 0.197392 0.203350 0.207721 0.212196 0.222695 0.228915 0.237151 0.240138 0.243373 0.248933 0.256504 0.269654 0.279483 0.287930 0.294047 0.305385 0.307887 0.313723 0.316641 0.324719 0.335116 0.341351 0.344729 0.351164 0.355753 0.361078 0.372583 0.377421 0.384703 0.389226 0.397959 0.405923 0.408712 0.427101 0.429122 0.431837 0.439846 0.459712 0.471233 0.484868 0.485744 0.499518 0.510446 0.519521 0.526942 0.537395 0.550229 0.584202 0.594473 0.601369 0.610052 0.635669 0.641763 0.647831 0.668647 0.681288 0.704895 0.719225 0.746238 0.757090 0.791013 0.802913 0.831722 0.837593 0.853580 0.871335 0.882948 0.890505 0.908102 0.917263 0.922465 0.934595 0.946427 0.968789 0.976988 0.980142 0.987514 1.008066 1.024856 1.061499 1.069195 1.076523 1.085720 1.107288 1.112173 1.127072 1.135407 1.136158 1.142920 1.155770 1.172415 1.185230 1.196192 1.201453 1.221613 1.247434 1.259713 1.277675 1.318898 1.332439 1.416246 1.436891 1.500226 1.567099 1.729115 1.745502 5.891348 5.920788 5.931932 8.834324 22.318365 22.504816 22.524414 22.542001 22.582557 22.584995 22.599590 22.607791 22.655140 22.678103 22.690420 22.726883 22.732222 22.810297 31.543681 41.524477 41.561363 217.737959 137.016913 29.117435 29.117768 22.049217 15.961019 15.954838 15.954934 15.958705 15.957714 15.953923 15.953698 15.956444 15.954274 15.957214 15.953871 15.957199 15.956798 15.957589 21.398305 20.479253 20.497448 20.497920 2.500267 2.407456 1.921643 1.866903 2.001287 1.799733 1.554895 1.635826 1.830021 1.473132 1.611498 1.616731 1.528453 1.466152 1.605032 1.584663 1.408540 1.379972 1.282379 1.526301 1.300092 1.323284 1.333726 1.312638 1.229647 1.155564 1.193250 1.214141 1.347347 1.427603 1.122493 1.240256 1.246656 1.350789 1.438154 1.331890 1.283455 1.316245 1.697976 1.310070 1.901733 1.525165 1.716768 1.790783 2.347508 2.077298 2.195816 1.600637 1.716374 1.680327 1.555500 1.543455 2.679696 1.491336 1.932535 1.241681 1.285315 1.420203 1.392369 1.479487 1.224741 1.469998 1.437643 1.331726 1.277561 1.348815 1.424376 1.195624 0.917442 1.101014 1.317977 1.493037 1.582428 1.460087 1.404819 1.223451 1.322758 1.219650 1.741012 1.359511 1.522629 1.575247 1.475998 1.697249 1.329297 1.489554 1.191183 1.648264 1.466937 1.542435 1.496370 1.696501 1.558266 1.627518 1.702646 1.965102 1.525315 1.539495 1.732831 1.499606 1.643349 1.693045 2.311409 1.898908 1.799981 2.364209 2.239332 2.166529 1.677611 2.061198 2.073394 2.048475 2.255526 1.956942 1.586462 1.970420 1.921116 2.158165 2.229334 2.134671 1.926564 2.061386 2.193381 1.944672 2.056696 2.174621 2.111918 2.665924 2.513378 2.538242 2.533952 2.538089 2.306468 2.679750 3.082344 2.437976 2.409777 2.473756 2.421516 2.324734 2.710292 2.561800 2.661432 2.991208 2.625707 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0.23282 0.04321 0.01334 -0.06249 0.27094 0.25756 0.05417 -0.01304 0.02761 0.04158 -0.03730 0.01323 -0.12901 -0.02185 -0.03260 0.00500 0.00072 0.01019 0.00875 -0.00380 0.00842 0.01260 0.01042 0.02416 -0.00649 -0.00137 0.04611 0.00779 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97463 1.01021 1.08786 0.92468 1.78465 1.80047 1.80238 0.22876 0.22744 0.22787 0.69230 0.89501 0.91270 0.62233 0.90521 0.97994 1.13238 0.85942 0.94919 0.90278 1.30376 1.11343 1.01771 0.51807 0.31887 0.30384 1.13232 0.85943 0.94024 0.91032 1.15231 1.22633 1.05213 0.31925 0.40497 0.29110 1.15940 0.83088 0.82811 0.75835 0.89849 1.16125 0.94961 0.07879 0.35247 0.11871 1.17429 0.81393 0.71822 0.64201 0.85895 0.87121 0.90352 0.04466 0.05375 0.13719 1.17427 0.81419 0.71996 0.63559 0.90345 0.85445 0.90580 0.15853 0.08751 0.17818 1.17437 0.81376 0.74938 0.45676 0.89537 0.91360 0.77422 -0.19376 -0.18963 0.17851 1.17428 0.81422 0.72025 0.64525 0.85409 0.90472 0.90160 0.05037 0.19355 0.17834 1.17454 0.81400 0.74525 0.58147 0.81488 0.94653 0.73446 0.01265 0.20912 0.05606 1.17423 0.81419 0.72124 0.65857 0.91097 0.86231 0.90973 0.14864 0.13531 0.19122 1.17438 0.81373 0.74992 0.48404 0.90241 0.90747 0.77616 -0.11371 -0.00236 0.22023 1.17434 0.81401 0.74899 0.55846 0.92200 0.92288 0.78297 0.15809 0.07478 0.24932 1.17439 0.81382 0.76168 0.33187 0.84802 0.85646 0.84244 -0.03305 -0.11176 0.19351 1.17436 0.81405 0.75006 0.53111 0.90476 0.93688 0.78214 0.01146 0.15516 0.22975 1.17446 0.81385 0.73858 0.74035 0.77249 0.92104 0.85243 0.01247 0.04848 0.26031 1.17428 0.81436 0.73319 0.69996 0.93303 0.93774 0.80798 0.21116 0.22775 0.10616 1.17429 0.81429 0.73291 0.69267 0.88767 0.87098 0.91785 0.17896 0.16489 0.19535 1.17439 0.81431 0.74783 0.68617 0.92735 0.97542 0.71994 0.18069 0.20796 0.07987 0.51407 0.26236 0.51590 0.25580 0.51458 0.30949 0.51318 0.27830 0.51457 0.27381 0.51960 0.26257 0.51001 0.22732 0.51134 0.27653 0.51761 0.25689 0.51219 0.23591 0.48518 0.18454 0.51253 0.26219 0.51638 0.24682 0.50918 0.28904 0.50953 0.29887 0.51001 0.22933 0.51339 0.26325 0.51311 0.27230 0.51096 0.25429 0.51373 0.25186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.044276 -0.419433 -0.288392 -0.136061 -0.217732 -0.431920 0.427411 -0.436660 -0.088967 -0.526417 0.087734 -0.405835 0.322623 -0.289724 -0.334459 -0.645609 -0.629858 -0.513928 0.223578 0.228307 0.175938 0.208518 0.211617 0.217836 0.262664 0.212134 0.225507 0.251900 0.330271 0.225275 0.236804 0.201782 0.191601 0.260659 0.223364 0.214593 0.234751 0.234404 0.00000 -1.37019133e+00 5.21096878e-01 9.69723050e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4827 1.3245 0.0246 3.7261 -113.5824 -110.3238 -115.0600 4.5833 -11.0180 -5.8948 -0.5937 2.6649 -2.0712 4.5833 -11.0180 -5.8948 -109.8429 14.5909 -0.4289 -17.0807 15.3381 -25.3752 -12.4254 21.2136 3.5782 -5.1550 -5884.0393 -1500.2581 -579.4461 226.8076 -131.5519 103.0473 -11.4762 14.5446 -6.6740 -1283.3790 -1063.4934 -357.6618 -27.9965 -3.6028 32.2342 0 -1209.6372994 7.267E-9 4.389E-5 -0.4413963,1.9813068,-1.5399105,3.4075972,-8.1916349,-4.3826329 C01 [X(C14H20Cl1N1O2)] -1.3701913 0.5210969 0.0096972 @ -0.000055890 0.000016060 -0.000000685 0.000021076 0.000053701 -0.000074119 0.000050778 -0.000071139 0.000173735 0.000026483 -0.000069274 0.000115090 -0.000019380 -0.000126937 -0.000063801 -0.000048540 -0.000003389 -0.000043727 -0.000018418 0.000035083 0.000004893 0.000019628 0.000031522 0.000015319 -0.000070170 0.000081828 0.000129956 0.000046952 -0.000012958 -0.000012350 0.000018046 -0.000007314 -0.000027974 -0.000055113 0.000007068 -0.000016867 -0.000056748 0.000066514 -0.000039185 0.000057065 -0.000016964 -0.000000433 0.000089795 -0.000022854 0.000036757 0.000040529 -0.000042377 -0.000114974 0.000056676 -0.000014668 0.000028951 -0.000031532 0.000002963 -0.000157115 -0.000010489 0.000029821 0.000012475 0.000003799 0.000013380 0.000008410 0.000003806 0.000018939 0.000009191 0.000000867 -0.000003051 0.000004847 -0.000000389 0.000001427 -0.000000416 0.000016661 -0.000018216 -0.000032275 -0.000007017 0.000007829 0.000007430 -0.000012687 -0.000011593 -0.000000132 -0.000011368 -0.000000124 0.000005067 -0.000025477 -0.000005868 0.000012225 0.000014021 -0.000067673 0.000003180 -0.000013593 0.000022015 0.000001780 -0.000010353 0.000031561 0.000010317 -0.000007642 0.000028213 -0.000001314 -0.000010970 0.000026608 0.000001510 -0.000013689 0.000026602 -0.000025573 -0.000013400 0.000005490 -0.000029165 0.000007513 0.000001489 0.000017531 0.000013148 -0.000014511 0.000034257 0.000006019 0.000000798 0.000007186 249.60829999999987 AuxInfo=1/0/N:16,17,18,8,10,6,12,14,7,11,5,15,13,9,1,4,2,3/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38ClOONCCC3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s4s5;s8;s7s10;s7;s3s11;s12;s1s13s14;s4;s4;s3;s5;s6;s6;s8;s8;s9;s10;s10;s12;s14;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000044719 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:16,17,18,8,10,6,12,14,7,11,5,15,13,9,1,4,2,3/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38ClOONCCC3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s4s5;s8;s7s10;s7;s3s11;s12;s1s13s14;s4;s4;s3;s5;s6;s6;s8;s8;s9;s10;s10;s12;s14;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000044719-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000066 0.052114 0.011625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.350504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.1506904065 228 524 228 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:16,17,18,8,10,6,12,14,7,11,5,15,13,9,1,4,2,3/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38ClOONCCC3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s4s5;s8;s7s10;s7;s3s11;s12;s1s13s14;s4;s4;s3;s5;s6;s6;s8;s8;s9;s10;s10;s12;s14;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.903632 0.000000 3.077144 6.018564 0.000000 8.362147 2.389799 7.434972 0.000000 6.197681 2.506930 5.028739 2.541932 0.000000 6.988741 3.027778 5.139122 3.046236 1.549383 0.000000 4.658514 3.052547 3.741414 3.885926 1.540052 2.579201 0.000000 6.575235 4.311364 4.284043 4.547673 2.559355 1.540088 2.886439 0.000000 6.908685 1.468402 6.120051 1.482877 1.564875 2.567493 2.559688 3.924799 0.000000 5.332499 4.375311 2.828513 5.310421 3.039313 2.516260 2.576121 1.541056 4.314956 0.000000 4.138391 3.900197 2.439708 5.021364 2.589539 2.910836 1.423180 2.530199 3.751233 1.523549 0.000000 4.101765 3.573812 4.220337 4.407283 2.556223 3.896055 1.418898 4.272811 3.036794 3.859391 2.445305 0.000000 2.808412 4.921497 1.412122 6.270840 3.889450 4.334332 2.462005 3.812316 4.899486 2.533658 1.425018 2.809944 0.000000 2.792512 4.674349 3.746227 5.786948 3.868084 5.049499 2.471358 5.138893 4.377762 4.368091 2.847334 1.408316 2.451552 0.000000 1.824307 5.234467 2.460758 6.577507 4.373768 5.209450 2.834337 4.939792 5.138809 3.835754 2.456357 2.421613 1.411481 1.405572 0.000000 8.890628 3.755751 7.979118 1.480043 2.964014 3.459933 4.381213 4.763271 2.518985 5.784366 5.545543 4.856627 6.815952 6.259618 7.103600 0.000000 9.177272 2.859490 8.541730 1.486006 3.861926 4.443924 5.003945 5.966053 2.453385 6.600670 6.191871 5.255899 7.329799 6.555045 7.471903 2.440500 0.000000 3.458856 6.317161 1.477736 8.078642 5.877481 5.893093 4.634512 5.179051 6.739524 3.638444 3.388515 5.072385 2.438366 4.520814 3.233605 8.830600 9.051378 0.000000 6.566599 3.431313 5.573208 2.744434 1.109981 2.170798 2.132220 2.945037 2.165326 3.669369 3.215237 2.830996 4.424372 4.148782 4.783538 2.581411 4.093488 6.600616 0.000000 8.017138 3.549414 6.182187 2.818838 2.185134 1.104429 3.505513 2.198650 2.902814 3.489342 3.967119 4.713712 5.390928 5.958348 6.224625 2.927794 4.238443 6.969747 2.410186 0.000000 7.171323 2.577299 5.238241 3.191882 2.187353 1.109488 3.002125 2.153261 2.689621 2.695734 3.176860 4.287730 4.519922 5.363108 5.440413 3.987513 4.382755 5.721445 3.074227 1.773382 0.000000 6.597938 4.979262 4.507564 4.866870 2.790232 2.185627 3.066929 1.108385 4.300432 2.182202 2.842427 4.295614 4.002424 5.135914 5.004174 4.769002 6.336543 5.633019 2.756957 2.582695 3.081741 0.000000 7.456661 4.992886 4.897084 5.153747 3.517088 2.184979 3.962363 1.106237 4.737436 2.181767 3.484863 5.363018 4.670579 6.200540 5.899465 5.348983 6.548618 5.657429 3.886554 2.497760 2.517103 1.782212 0.000000 6.583462 2.022703 6.313768 2.158477 2.205938 3.527666 2.712254 4.731406 1.113250 4.938250 4.057537 2.620812 4.979949 3.901250 4.905207 2.961900 2.665647 6.947066 2.549116 3.913669 3.714700 4.973901 5.646952 0.000000 5.250608 5.464803 2.434509 6.355759 4.012913 3.491994 3.399215 2.202137 5.367836 1.103793 2.151817 4.534780 2.644527 4.798495 4.015700 6.717879 7.675535 3.366348 4.486062 4.362606 3.736828 2.509068 2.566080 5.932442 0.000000 5.715411 4.211162 3.124622 5.477938 3.520742 2.808711 3.159035 2.171955 4.508065 1.110606 2.168163 4.416182 3.004876 4.894090 4.308024 6.176179 6.650358 3.472655 4.353410 3.776026 2.526782 3.088720 2.464467 5.208657 1.769694 0.000000 4.945122 3.575206 5.315059 4.018721 2.753058 4.269521 2.184010 4.912258 2.809066 4.752562 3.442613 1.095349 3.905034 2.152730 3.404989 4.373452 4.686232 6.143621 2.805880 4.902851 4.699481 4.876344 5.994671 2.065282 5.496691 5.293346 0.000000 2.915488 5.368343 4.628575 6.407400 4.739762 6.030784 3.463591 6.195818 5.049717 5.460951 3.940862 2.183815 3.440562 1.093631 2.171744 6.838704 7.012596 5.310390 4.914842 6.886513 6.348461 6.137259 7.269474 4.372635 5.862374 5.973621 2.488076 0.000000 7.521363 0.993419 6.255436 2.466337 2.770137 2.752860 3.536584 4.074312 1.993394 4.292996 4.170257 4.326868 5.305756 5.435447 5.835975 3.834238 3.032363 6.503068 3.718902 3.149413 2.044001 4.870352 4.560496 2.841306 5.389624 3.984453 4.423352 6.216004 0.000000 9.987316 4.492219 9.003551 2.107708 3.993442 4.251688 5.452251 5.562563 3.440923 6.687861 6.571819 5.948726 7.873912 7.352106 8.196324 1.104341 2.594157 9.821949 3.642813 3.524391 4.676241 5.592066 5.997292 3.900278 7.619311 7.011853 5.432603 7.911118 4.430179 0.000000 8.675237 4.087447 7.501167 2.143412 2.671868 2.886136 4.121047 3.987126 2.833635 5.172336 5.119075 4.811559 6.439626 6.188832 6.878173 1.101855 3.402682 8.446110 2.122597 2.219606 3.630807 3.868814 4.516978 3.442881 6.018936 5.665309 4.522807 6.875047 4.056031 1.777855 0.000000 8.715307 4.218691 8.164187 2.180709 3.296968 4.159157 4.482066 5.346133 2.852336 6.246206 5.771763 4.647471 6.914565 5.998070 6.996828 1.117990 2.819965 9.089031 2.693826 3.792223 4.777603 5.198651 6.064054 2.877361 7.134111 6.749309 3.972928 6.429038 4.525658 1.792840 1.801003 0.000000 9.176259 3.471806 8.891339 2.175240 4.263888 5.133426 5.252156 6.596445 2.869102 7.170556 6.562070 5.218460 7.593790 6.463850 7.538748 2.716455 1.117656 9.461448 4.320770 4.982587 5.208401 6.838689 7.288956 2.643219 8.217020 7.326039 4.453816 6.761100 3.885674 2.916137 3.776075 2.634500 0.000000 8.974151 2.398233 8.368171 2.122566 4.109525 4.640559 5.054378 6.147633 2.593024 6.575596 6.141434 5.290855 7.195724 6.485366 7.331489 3.392260 1.100693 8.705084 4.592049 4.623456 4.335532 6.670205 6.716954 2.786904 7.674446 6.466112 4.821829 6.941676 2.584517 3.627372 4.240363 3.796055 1.796539 0.000000 10.228937 3.746816 9.436857 2.126077 4.659410 4.991851 5.933543 6.519846 3.392735 7.310748 7.066025 6.289272 8.273103 7.615444 8.498491 2.712613 1.104319 9.945335 4.814638 4.570545 4.908964 6.890209 6.964714 3.732965 8.377725 7.325521 5.731767 8.095326 3.686759 2.394305 3.658097 3.237284 1.800909 1.794456 0.000000 4.247114 5.662443 2.136957 7.540163 5.526398 5.390986 4.464548 4.823529 6.261261 3.323120 3.275406 5.077917 2.736976 4.773955 3.677080 8.411050 8.463601 1.107567 6.378837 6.457281 5.037778 5.473382 5.218970 6.580039 3.286510 2.844888 6.105702 5.637103 5.741373 9.347316 8.069941 8.777023 8.968243 8.044866 9.309534 0.000000 2.845449 6.550121 2.139223 8.432311 6.314079 6.551019 4.955380 5.999801 7.021039 4.476940 3.904772 5.100164 2.749643 4.312628 3.049601 9.237858 9.285710 1.105477 7.034796 7.650176 6.366440 6.421944 6.581852 7.069306 4.322033 4.336566 6.121675 4.921433 6.865692 10.255937 8.955536 9.402978 9.601386 8.881456 10.239555 1.810768 0.000000 4.125314 7.302258 2.063764 9.004010 6.758271 6.622547 5.570911 5.725530 7.710558 4.219881 4.239981 6.073815 3.329415 5.501344 4.156193 9.707151 10.029662 1.100495 7.439870 7.660332 6.462496 6.139239 6.052902 7.974426 3.699798 4.040001 7.158773 6.268216 7.410235 10.681329 9.245532 10.000320 10.477733 9.699053 10.889165 1.809208 1.804989 0.000000 C14H20ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:16,17,18,8,10,6,12,14,7,11,5,15,13,9,1,4,2,3/E:(1,2)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:38ClOONCCC3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s2s4s5;s8;s7s10;s7;s3s11;s12;s1s13s14;s4;s4;s3;s5;s6;s6;s8;s8;s9;s10;s10;s12;s14;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7229677 0.1996881 0.1747145 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10410 LenP2D= 33436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.60D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1209.31104812998 -1209.37717291683 -0.066124786854 -1209.59766476660 -0.220491849771 -1209.60935005513 -0.011685288532 -1209.63564743905 -0.026297383918 -1209.63687658783 -0.001229148779 -1209.63693215690 -0.000055569071 -1209.63694586368 -0.000013706780 -1209.63730074852 -0.000354884837 -1209.63730034898 0.000000399535 -1209.63730106541 -0.000000716426 -1209.63730123326 -0.000000167847 -1209.63730125177 -0.000000018514 -1209.63730125227 -0.000000000496 -1209.63730125229 -0.000000000018 -1209.63730125233 -0.000000000045 -1209.63730125 16 1.204582027073e+03 -5.822171162490e+03 1.916801143758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 4160749568 MDV= 3819796748 LenX= 3819796748 LenY= 3819744323 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790217. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.18D+02 9.07D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 8.61D+01 2.02D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.66D-01 6.99D-02. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.23D-04 1.28D-03. 64 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.06D-08 1.40D-05. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.42D-12 8.99D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 8.35D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.705 3.244 172.146 -10.419 7.326 118.043 364.131 8.606 314.692 -20.819 19.991 200.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2213.200S 2017-05-11T01:37:58.000+02:00 -100.69815 -18.77607 -18.75626 -14.00130 -9.97752 -9.96210 -9.95853 -9.94057 -9.92108 -9.91749 -9.91719 -9.91518 -9.91322 -9.91069 -9.90662 -9.89768 -9.89690 -9.89643 -9.17705 -7.00284 -6.98919 -6.98864 -0.95308 -0.93539 -0.83330 -0.80185 -0.77213 -0.73157 -0.70716 -0.67188 -0.66068 -0.64166 -0.62410 -0.61810 -0.57219 -0.55928 -0.53810 -0.52336 -0.49452 -0.46816 -0.44934 -0.44224 -0.43418 -0.42749 -0.41695 -0.40781 -0.40296 -0.39609 -0.38770 -0.38267 -0.37474 -0.36885 -0.35238 -0.35024 -0.34883 -0.34481 -0.33618 -0.33061 -0.32738 -0.32318 -0.30031 -0.29242 -0.28968 -0.27707 -0.27531 -0.27197 -0.26091 -0.22542 -0.22501 -0.21146 -0.20500 -0.17670 -0.04022 -0.03708 -0.01326 0.04519 0.04959 0.07316 0.07746 0.08854 0.09218 0.09855 0.10540 0.10951 0.11396 0.12015 0.13161 0.13850 0.14288 0.14531 0.15094 0.15847 0.16407 0.16684 0.17150 0.17546 0.17655 0.17820 0.18553 0.18680 0.19739 0.20335 0.20772 0.21220 0.22269 0.22892 0.23715 0.24013 0.24336 0.24893 0.25651 0.26966 0.27948 0.28793 0.29404 0.30538 0.30788 0.31372 0.31664 0.32472 0.33511 0.34135 0.34472 0.35116 0.35577 0.36108 0.37259 0.37742 0.38471 0.38920 0.39792 0.40592 0.40870 0.42709 0.42912 0.43184 0.43984 0.45971 0.47123 0.48487 0.48573 0.49952 0.51042 0.51952 0.52692 0.53740 0.55023 0.58421 0.59447 0.60137 0.61006 0.63567 0.64177 0.64784 0.66865 0.68129 0.70490 0.71923 0.74622 0.75709 0.79103 0.80292 0.83172 0.83759 0.85358 0.87133 0.88296 0.89051 0.90811 0.91726 0.92246 0.93460 0.94643 0.96879 0.97699 0.98015 0.98751 1.00807 1.02486 1.06150 1.06921 1.07652 1.08572 1.10729 1.11217 1.12707 1.13540 1.13616 1.14292 1.15576 1.17241 1.18523 1.19618 1.20145 1.22162 1.24744 1.25972 1.27768 1.31890 1.33244 1.41625 1.43689 1.50024 1.56710 1.72911 1.74550 5.89134 5.92078 5.93195 8.83431 22.31836 22.50482 22.52441 22.54200 22.58255 22.58500 22.59959 22.60779 22.65514 22.67810 22.69042 22.72688 22.73222 22.81029 31.54369 41.52448 41.56136 217.73795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.044255 -0.419452 -0.288376 -0.136043 -0.217736 -0.431969 0.427476 -0.436617 -0.088975 -0.526475 0.087648 -0.405901 0.322604 -0.289654 -0.334496 -0.645620 -0.629844 -0.513911 0.223584 0.228314 0.175974 0.208514 0.211616 0.217866 0.262669 0.212179 0.225517 0.251890 0.330263 0.225272 0.236802 0.201774 0.191591 0.260654 0.223361 0.214599 0.234754 0.234402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O N C C C C C C C C C C C C C C -0.044255 -0.089189 -0.288376 -0.136043 0.005849 -0.027681 0.427476 -0.016486 0.128891 -0.051627 0.087648 -0.180385 0.322604 -0.037763 -0.334496 0.018228 0.045762 0.169844 0.00000 1.39071248e+00 4.63146755e-01 -1.44932193e-02 2.31705337e+02 3.24447885e+00 1.72145827e+02 -1.04187066e+01 7.32643744e+00 1.18042780e+02 -10.9344 -5.9854 -0.0016 -0.0016 0.0010 6.4121 22.3330 40.5183 59.6779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2390 40.3445 59.6725 74.0990 86.6839 98.7536 130.4683 143.6457 171.9339 181.6890 192.5643 202.0754 216.9541 244.4154 279.4144 289.2249 302.3149 323.1736 331.4662 336.4285 355.8217 369.6094 430.5658 440.9215 454.0276 514.1348 520.1251 531.8990 541.6636 608.3781 620.5702 684.3731 691.4191 757.7386 783.3691 807.3059 818.5720 850.8749 868.3260 873.2499 912.2120 933.6374 943.1400 972.7754 1009.4675 1035.2033 1042.7723 1051.1566 1079.9383 1094.8076 1100.1992 1110.5312 1128.1650 1134.6480 1145.3698 1152.6495 1173.2875 1181.6536 1207.4472 1208.0362 1217.6204 1241.5082 1256.5289 1268.4286 1289.2453 1306.0516 1319.4015 1335.0563 1345.0407 1351.0018 1361.0368 1371.0621 1397.6849 1417.0098 1439.8671 1443.5666 1448.8059 1458.3660 1462.6922 1468.0257 1470.1394 1472.7409 1473.8282 1476.1976 1484.4654 1490.3527 1578.2621 1585.0308 2874.2203 2884.2357 2930.7044 2959.0094 2965.5905 2966.7559 2974.4337 2983.6956 3036.5465 3038.4859 3044.8812 3050.5345 3056.1042 3059.6275 3093.2041 3112.4515 3120.5118 3132.5202 3168.7787 3521.2035 3.9531 4.4650 3.6677 2.8229 3.5386 2.5625 3.2461 1.2201 3.3069 2.2695 1.9044 3.0993 2.5339 1.5535 3.1935 2.2713 3.8837 3.2989 3.9600 4.4133 2.8904 1.4337 2.3292 2.9020 4.1787 3.9845 3.0801 3.7889 4.6007 5.0958 3.4634 3.3999 4.3258 5.1694 2.1711 3.3071 2.3581 3.5772 1.7759 2.7708 2.3268 1.6269 2.2308 3.5511 2.4880 1.5004 2.8415 2.0313 2.4292 1.4343 1.9912 1.2469 1.5944 1.3626 1.5496 1.3519 1.7798 1.7434 2.3391 2.1591 1.7982 1.8614 1.5612 2.2151 1.3737 1.3529 1.6174 1.3997 1.4804 1.4752 2.0542 1.7340 2.9667 1.1367 1.3931 1.1587 1.6951 1.0847 1.1826 1.1552 1.0884 1.0938 1.0820 1.0554 1.0516 1.0545 7.7097 7.3004 1.0563 1.0563 1.0814 1.0676 1.0341 1.0757 1.0711 1.0604 1.0751 1.0767 1.0989 1.0942 1.0956 1.1033 1.0990 1.0985 1.1015 1.0884 1.0955 1.0643 0.0012 0.0043 0.0077 0.0091 0.0157 0.0147 0.0326 0.0148 0.0576 0.0441 0.0416 0.0746 0.0703 0.0547 0.1469 0.1119 0.2091 0.2030 0.2563 0.2943 0.2156 0.1154 0.2544 0.3324 0.5075 0.6206 0.4909 0.6316 0.7953 1.1112 0.7858 0.9382 1.2184 1.7488 0.7850 1.2699 0.9310 1.5259 0.7889 1.2449 1.1408 0.8355 1.1691 1.9799 1.4938 0.9474 1.8205 1.3224 1.6692 1.0129 1.4200 0.9060 1.1956 1.0336 1.1978 1.0583 1.4435 1.4343 2.0092 1.8564 1.5707 1.6904 1.4523 2.0998 1.3452 1.3597 1.6589 1.4698 1.5780 1.5864 2.2420 1.9205 3.4147 1.3448 1.7017 1.4226 2.0964 1.3593 1.4908 1.4668 1.3860 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